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ENAMINE-ZINC06114818

 MMsINC code: MMs01658376
Type: Neutral
Formula: C19H20N2O4S
SMILES:   s1cccc1C(=O)Nc1cc(ccc1)C(OCC(=O)N1CCCCC1)=O
InChI:   InChI=1/C19H20N2O4S/c22-17(21-9-2-1-3-10-21)13-25-19(24)14-6-4-7-15(12-14)20-18(23)16-8-5-11-26-16/h4-8,11-12H,1-3,9-10,13H2,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.445 g/mol  logS: -4.364  SlogP: 3.1697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153973  Sterimol/B1: 2.53754  Sterimol/B2: 2.86448  Sterimol/B3: 3.51523
  Sterimol/B4: 8.32221  Sterimol/L: 20.7201 
 
 Surface and Volume Properties
  Accessible surface: 645.902  Positive charged surface: 380.149  Negative charged surface: 265.753  Volume: 341.125
  Hydrophobic surface: 532.931  Hydrophilic surface: 112.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.